ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate

C17H20ClN3O2 — CID 10019763

IUPACethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccc(C)c(Cl)c2)cc1N
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)21-16-7-5-12(8-15(16)19)10-20-13-6-4-11(2)14(18)9-13/h4-9,20H,3,10,19H2,1-2H3,(H,21,22)
InChIKeyGXONDZRSDZSZRZ-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.41
Rot. Bonds5

About ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate

ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate (PubChem CID 10019763) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
PubChem CID10019763
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nameethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccc(C)c(Cl)c2)cc1N
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)21-16-7-5-12(8-15(16)19)10-20-13-6-4-11(2)14(18)9-13/h4-9,20H,3,10,19H2,1-2H3,(H,21,22)
InChIKeyGXONDZRSDZSZRZ-UHFFFAOYSA-N
XLogP4.41
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 10042590
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
2-[2-chloro-4-[(3-chloro-4-methylanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126267103

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate (CID 10019763) is ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CNc2ccc(C)c(Cl)c2)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate?
The InChIKey is GXONDZRSDZSZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-3-23-17(22)21-16-7-5-12(8-15(16)19)10-20-13-6-4-11(2)14(18)9-13/h4-9,20H,3,10,19H2,1-2H3,(H,21,22).
What are the key properties of ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate?
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate has a molecular weight of 333.82 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate is sourced from PubChem (CID 10019763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).